First-principles molecular dynamics simulation study on Ti4+ ion in aqueous sulfuric acid
Source abstract
Abstract
A first-principles molecular dynamics simulation study was carried out to investigate the structural features of Ti4+ in aqueous sulfuric acid. Ti4+ forms several stoichiometric compounds in aqueous sulfuric acid, the identity and structural information details of which have been the subject of numerous studies. Three stoichiometric compounds of Ti4+ in aqueous sulfuric acid were found in the simulations, namely, [Ti=O(OH)2(H2O)3], [Ti(OH)2(H2O)2SO4], and [Ti2O2(H2O)5(OH)2SO4]. The results indicated that HSO4− formed a complex with the Ti ion by releasing its proton, which implies that such a coordination increases the proton concentration in the solution. The multinuclear complex was formed in our simulation conditions (concentration: 1M Ti4+ and temperature: 353 K); the result supports the interpretation of a previous experimental study.
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Research context
OpenAlex topics: Chemical and Physical Properties in Aqueous Solutions · Chemical Synthesis and Characterization · Electrochemical Analysis and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Research Center for Computational Design of Advanced Functional Materials, National Institute of Advanced Industrial Science and Technology 1 , Central-2, Umezono 1-1-1, Tsukuba 305-8564, Japan
Analysis Technology Research Center, Sumitomo Electric Industries, Ltd. 2 , 1-1-1, Koyakita, Itami, Hyogo 664-0016, Japan
Graduate School of Science and Technology, Hirosaki University 3 , Aomori 036-8561, Japan
Institute of Industrial Science, The University of Tokyo 4 , 4-6-1 Komaba, Meguro-Ku, Tokyo 153-8505, Japan
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